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BDBM50616723

E3L063364
Internal ID: BDB063364
Activity data available Local docking-ready structure
Dock with O96028
Structure
/e3_file/ligand_db/generated/BDB063364/BDB063364.sdf
Basic Properties
Compound ID
E3L063364
Internal ID
BDB063364
Molecular formula
C18H13ClN2O2
Molecular weight
324.767000
Exact mass
324.066555
XLogP
3.1881
TPSA
59.0600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
BIXZPCJMZXGTTI-UHFFFAOYSA-N
SMILES
O=C1C(NC2CCc3ccccc32)=C(Cl)C(=O)c2ncccc21
Aliases
BDBM50616723 (preferred) 7-chloro-6-(2,3-dihydro-1H-inden-1-ylamino)quinoline-5,8-dione (source_name) BDBM50616723 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O96028 NSD2;KIAA1090;MMSET;TRX5;WHSC1
Histone-lysine N-methyltransferase NSD2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50616723 medium
; target=Histone-lysine N-methyltransferase NSD2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616723 Open - 10.1021/acs.jmedchem.2c01920 PMID: 36642961
PubChem CID172454975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(NC2CCc3ccccc32)=C(Cl)C(=O)c2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063364/BDB063364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063364/BDB063364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063364/BDB063364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063364/BDB063364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063364/BDB063364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase NSD2
O96028
E3 ligase component 		BindingDB:BDBM50616723 IC50 450 nM Moderate DOI: 10.1021/acs.jmedchem.2c01920
PMID: 36642961 		1